<div dir="ltr">Update, <div>I have run everything fresh all over again and this time there's no error anymore. </div><div>It's probably because yesterday the computing center was down for maintenance between my running init_so_lapw and run_lapw -so. </div><div>Otherwise I can't think of any difference. </div><div>I'll keep this in mind. </div><div>(btw, this is a gfortran+openblas install, and I did not specify OMP_NUM_THREADS)</div><div><br></div><div>Thanks,</div><div>Long</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Thu, Apr 17, 2025 at 1:53 PM Long Zhang <<a href="mailto:lzhang7@ameslab.gov">lzhang7@ameslab.gov</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Prof Blaha and WIEN2k users, <div><br></div><div>Following my previous question and the correction, </div><div>I answered no for a spin polarized case in the init_so_lapw step, and the previous error is gone. <div><div><div>Then, in the next step I executed "run_lapw -cc 0.0001 -ec 0.0001 -so", so overall I have done</div></div><div>init_lapw -prec 2</div><div><div>run_lapw -cc 0.0001 -ec 0.0001</div></div><div>init_so_lapw</div><div>run_lapw -cc 0.0001 -ec 0.0001 -so </div><div>Then it throws a segmentation error shown below. </div><div>What could be the cause? Should I do everything all over again? </div><div><br></div><div>zhang714@perlmutter:login37:/pscratch/sd/z/zhang714/wien2k_jobs/TbNi2Ge2> run_lapw -cc 0.0001 -ec 0.0001 -so<br>STOP LAPW0 END<br>STOP LAPW1 END<br>STOP LAPWSO END<br><br>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.<br><br>Backtrace for this error:<br>#0 0x14b7c537f862 in ???<br>#1 0x14b7c537e8f5 in ???<br>#2 0x14b7c4f8ed6f in ???<br>#3 0x472043 in ???<br>#4 0x47053d in ???<br>#5 0x45da4f in ???<br>#6 0x402c3c in ???<br>#7 0x14b7c4f791fc in ???<br>#8 0x402cc9 in _start<br> at ../sysdeps/x86_64/start.S:120<br>#9 0xffffffffffffffff in ???<br>Segmentation fault<br><br>> stop error</div></div></div><div><br></div><div>Best,</div><div>Long</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 16, 2025 at 3:46 PM Long Zhang <<a href="mailto:lzhang7@ameslab.gov" target="_blank">lzhang7@ameslab.gov</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Oh, I see, I got it. <div>Thank you Prof Marks and Prof Blaha for the quick response. </div><div><br></div><div>Best,</div><div>Long</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 16, 2025 at 3:37 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><div><div>run_lapw is for a non spin polarized case, but in init_so you answered that you have spin polarisation.</div><div><br></div><div>---<br>Emeritus Professor Laurence Marks (Laurie)<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 16, 2025, 15:31 Long Zhang via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Prof Blaha and WIEN2k users, <div><br></div><div>I got an EOF error while executing the "init_so_lapw" of the current version of wien2k. </div><div>I am running a non-mpi install of the code. </div><div>It happened at the step when I answered yes for a spin polarized case. </div><div>The error message is copied at the end of the email. What should I do to fix this? </div><div><br></div><div>Before running "init_so_lapw", I did "init_lapw -prec 2" then “run_lapw -cc 0.0001 -ec 0.0001”, and there were no errors. </div><div><br></div><div>------------ the error message ------------</div><div><br></div><div>Do you have a spinpolarized case (and want to run symmetso) ? (y/N) y<br>At line 38 of file make_clm.f (unit = 56, file = 'TbNi2Ge2.clmup_so')<br>Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE</div><div><br></div><div>Error termination. Backtrace:<br>#0 0x15236648e2e2 in ???<br>#1 0x15236648ede9 in ???<br>#2 0x15236648f93f in ???<br>#3 0x1523666dbdfd in ???<br>#4 0x42377b in ???<br>#5 0x4050ef in ???<br>#6 0x4012ec in ???<br>#7 0x15236613724c in ???<br>#8 0x401329 in _start<br> at ../sysdeps/x86_64/start.S:120<br>#9 0xffffffffffffffff in ???<br>0.052u 0.049s 0:00.19 47.3% 0+0k 20+2816io 0pf+0w<br>error: command /global/common/software/m1515/lzhang/wien2k_24.1/symmetso symmetso.def failed<br>The number of non-equivalent atoms did not change<br> A new structure for SO calculations has been created (_so).<br> If you commit it will create new TbNi2Ge2.struct, in1(c), in2c, inc,<br> clmsum/up/dn, vspup/dn, vnsup/dn, tausum/up/dn and r2v/dn files.<br> (Please SAVE any previous calculations)</div><div><br></div><div>------------ the error message ------------</div><div><br></div><div>Thanks, </div><div>Long</div><div><br></div></div>
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